(9-methyl-8-oxodec-9-enyl) 2-methylpropanoate

C15H26O3 — CID 58298898

IUPAC(9-methyl-8-oxodec-9-enyl) 2-methylpropanoate
SMILESC=C(C)C(=O)CCCCCCCOC(=O)C(C)C
InChIInChI=1S/C15H26O3/c1-12(2)14(16)10-8-6-5-7-9-11-18-15(17)13(3)4/h13H,1,5-11H2,2-4H3
InChIKeyQUPSIPCHYHKTBN-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.67
Rot. Bonds10

About (9-methyl-8-oxodec-9-enyl) 2-methylpropanoate

(9-methyl-8-oxodec-9-enyl) 2-methylpropanoate (PubChem CID 58298898) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (9-methyl-8-oxodec-9-enyl) 2-methylpropanoate.

Molecular Properties

Compound Name(9-methyl-8-oxodec-9-enyl) 2-methylpropanoate
PubChem CID58298898
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(9-methyl-8-oxodec-9-enyl) 2-methylpropanoate
SMILESC=C(C)C(=O)CCCCCCCOC(=O)C(C)C
InChIInChI=1S/C15H26O3/c1-12(2)14(16)10-8-6-5-7-9-11-18-15(17)13(3)4/h13H,1,5-11H2,2-4H3
InChIKeyQUPSIPCHYHKTBN-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Isobutyl 10-undecenoate
CID 79457
Ethyl 5-oxocyclopent-1-ene-1-heptanoate
CID 15573491
Methyl 10-methylene-9-oxooctadecanoate
CID 14582211
Methyl 9-methylene-8-oxoheptadecanoate
CID 14582212
Methyl 2-methylidenedecanoate
CID 12555036
Ethyl 2-methylenetridecanoate
CID 13661680
Ethyl 6-methylhept-6-enoate
CID 15531704
ethyl (2E)-2-(fluoromethylidene)decanoate
CID 177852420
Ethyl 4-(3-oxocyclopenten-1-yl)butanoate
CID 86175856
Methyl 5-methylidenenonanoate
CID 102395454
Ethyl 2-methylidenenonanoate
CID 10703126
Methyl 10-methylundec-10-enoate
CID 11218121

Frequently Asked Questions

What is the IUPAC name of (9-methyl-8-oxodec-9-enyl) 2-methylpropanoate?
The IUPAC name of (9-methyl-8-oxodec-9-enyl) 2-methylpropanoate (CID 58298898) is (9-methyl-8-oxodec-9-enyl) 2-methylpropanoate.
What is the SMILES notation for (9-methyl-8-oxodec-9-enyl) 2-methylpropanoate?
The canonical SMILES for (9-methyl-8-oxodec-9-enyl) 2-methylpropanoate is C=C(C)C(=O)CCCCCCCOC(=O)C(C)C.
What is the InChIKey of (9-methyl-8-oxodec-9-enyl) 2-methylpropanoate?
The InChIKey is QUPSIPCHYHKTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-12(2)14(16)10-8-6-5-7-9-11-18-15(17)13(3)4/h13H,1,5-11H2,2-4H3.
What are the key properties of (9-methyl-8-oxodec-9-enyl) 2-methylpropanoate?
(9-methyl-8-oxodec-9-enyl) 2-methylpropanoate has a molecular weight of 254.37 g/mol, XLogP of 3.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-8-oxodec-9-enyl) 2-methylpropanoate is sourced from PubChem (CID 58298898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).